2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol

C12H14F2N4O — CID 104857820

IUPAC2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol
SMILESOCC(F)(F)CNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H14F2N4O/c13-12(14,9-19)8-15-6-10-7-16-18(17-10)11-4-2-1-3-5-11/h1-5,7,15,19H,6,8-9H2
InChIKeyAQBMIEPPHJCMGZ-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.98
Rot. Bonds6

About 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol

2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol (PubChem CID 104857820) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol
PubChem CID104857820
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol
SMILESOCC(F)(F)CNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H14F2N4O/c13-12(14,9-19)8-15-6-10-7-16-18(17-10)11-4-2-1-3-5-11/h1-5,7,15,19H,6,8-9H2
InChIKeyAQBMIEPPHJCMGZ-UHFFFAOYSA-N
XLogP0.98
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol (CID 104857820) is 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol is OCC(F)(F)CNCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol?
The InChIKey is AQBMIEPPHJCMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c13-12(14,9-19)8-15-6-10-7-16-18(17-10)11-4-2-1-3-5-11/h1-5,7,15,19H,6,8-9H2.
What are the key properties of 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol?
2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol has a molecular weight of 268.27 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-1-ol is sourced from PubChem (CID 104857820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).